MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03850209

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCCO)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-23-14-5-7-15(8-6-14)24(21,22)18-10-2-4-13(12-18)16(20)17-9-3-11-19/h5-8,13,19H,2-4,9-12H2,1H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6838 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.82948	SlogP: 0.5945	Reactive groups: 0

Topological Properties
Globularity: 0.105048	Sterimol/B1: 2.53263	Sterimol/B2: 3.52858	Sterimol/B3: 5.2879
Sterimol/B4: 8.73855	Sterimol/L: 17.2508

Surface and Volume Properties
Accessible surface: 610.518	Positive charged surface: 437.245	Negative charged surface: 173.273	Volume: 325.75
Hydrophobic surface: 451.12	Hydrophilic surface: 159.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.